3-({[2-(diethylamino)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 611521
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: [n+]1(cc(C(=O)NCc2c(nccc2)N(CC)CC)ccc1)[O-]
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc[n+](c1)[O-])CC
• InChI: InChI=1S/C16H20N4O2/c1-3-19(4-2)15-13(7-5-9-17-15)11-18-16(21)14-8-6-10-20(22)12-14/h5-10,12H,3-4,11H2,1-2H3,(H,18,21)
• InChIKey: FDLMZSKDVGNILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(diethylamino)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[2-(diethylamino)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.716027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20915963
• LogD (pH = 7.4): 0.46793386
• Log P: 0.4926508
• 摩尔折射率: 87.8835 cm^3
• 极化性: 31.773396 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.85
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 3